科研之友
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摘要
Density functional theory calculations were performed to investigate the structural and energetic properties of NO2 adsorption on small bimetallic Ag (n) Cu (m) clusters (n + m a parts per thousand currency sign 5). Generally NO2 is adsorbed in bridge configuration. The adsorbates prefer Cu sites when both Ag and Cu co-exist in the clusters. The adsorption energies and the dissociation energies of the complex clusters increase as the Cu content increases for the given cluster size. Our calculation suggests that the bimetallic Ag (n) Cu (m) may react with NO2 dissociatively by way of Ag atom, Ag-2 or AgCu loss. The N-O vibrational properties of the complex clusters were also discussed and analyzed.
